2-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperidin-2-yl]acetic acid

C24H24F3N5O2 — CID 72703840

IUPAC2-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperidin-2-yl]acetic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(N3CCCCC3CC(=O)O)nc2)c1
InChIInChI=1S/C24H24F3N5O2/c1-15-10-17(12-18(11-15)30-23-28-8-7-20(31-23)24(25,26)27)16-5-6-21(29-14-16)32-9-3-2-4-19(32)13-22(33)34/h5-8,10-12,14,19H,2-4,9,13H2,1H3,(H,33,34)(H,28,30,31)
InChIKeyITLFCYVAYNSKIU-UHFFFAOYSA-N
MW471.48 g/mol
LogP5.44
Rot. Bonds6

About 2-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperidin-2-yl]acetic acid

2-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperidin-2-yl]acetic acid (PubChem CID 72703840) has the molecular formula C24H24F3N5O2 and a molecular weight of 471.48 g/mol. Its IUPAC name is 2-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperidin-2-yl]acetic acid
PubChem CID72703840
Molecular FormulaC24H24F3N5O2
Molecular Weight471.48 g/mol
Exact Mass471.19
IUPAC Name2-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperidin-2-yl]acetic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(N3CCCCC3CC(=O)O)nc2)c1
InChIInChI=1S/C24H24F3N5O2/c1-15-10-17(12-18(11-15)30-23-28-8-7-20(31-23)24(25,26)27)16-5-6-21(29-14-16)32-9-3-2-4-19(32)13-22(33)34/h5-8,10-12,14,19H,2-4,9,13H2,1H3,(H,33,34)(H,28,30,31)
InChIKeyITLFCYVAYNSKIU-UHFFFAOYSA-N
XLogP5.44
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperidin-2-yl]acetic acid (CID 72703840) is 2-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperidin-2-yl]acetic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(N3CCCCC3CC(=O)O)nc2)c1.
What is the InChIKey of 2-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperidin-2-yl]acetic acid?
The InChIKey is ITLFCYVAYNSKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O2/c1-15-10-17(12-18(11-15)30-23-28-8-7-20(31-23)24(25,26)27)16-5-6-21(29-14-16)32-9-3-2-4-19(32)13-22(33)34/h5-8,10-12,14,19H,2-4,9,13H2,1H3,(H,33,34)(H,28,30,31).
What are the key properties of 2-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperidin-2-yl]acetic acid?
2-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperidin-2-yl]acetic acid has a molecular weight of 471.48 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperidin-2-yl]acetic acid is sourced from PubChem (CID 72703840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).